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[ CAS No. 30273-47-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 30273-47-3
Chemical Structure| 30273-47-3
Structure of 30273-47-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 30273-47-3 ]

CAS No. :30273-47-3 MDL No. :MFCD07782182
Formula : C7H7BrClN Boiling Point : No data available
Linear Structure Formula :- InChI Key :VMYZAFFWRFOHME-UHFFFAOYSA-N
M.W : 220.49 Pubchem ID :7172026
Synonyms :
Chemical Name :4-Bromo-5-chloro-2-methylaniline

Calculated chemistry of [ 30273-47-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.52
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 2.88
Consensus Log Po/w : 2.8

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0712 mg/ml ; 0.000323 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.164 mg/ml ; 0.000745 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0277 mg/ml ; 0.000126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 30273-47-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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